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proper printing routine for 1b parquet

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This commit is contained in:
Pierre-Francois Loos 2025-03-31 21:31:59 +02:00
parent cd54aab559
commit 337a672461
3 changed files with 74 additions and 18 deletions
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7
src/GW/print_qsRGW.f90
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@ -1,8 +1,5 @@
! ---
subroutine print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, &
Z, ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole)
subroutine print_qsRGW(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC, &
Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
! Print useful information about qsRGW calculation

27
src/Parquet/GParquet.f90
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@ -411,12 +411,12 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
deallocate(eh_Phi,pp_Phi)
write(*,*) '----------------------------------------------'
write(*,*) ' Two-body (frequency/kernel) convergence '
write(*,*) '----------------------------------------------'
write(*,'(1X,A24,F10.6,1X,F10.6)')'Error for eh channel = ',err_eig_eh,err_eh
write(*,'(1X,A24,F10.6,1X,F10.6)')'Error for pp channel = ',err_eig_pp,err_pp
write(*,*) '----------------------------------------------'
write(*,*) '------------------------------------------------'
write(*,*) ' Two-body (frequency/kernel) convergence '
write(*,*) '------------------------------------------------'
write(*,'(1X,A24,F10.6,1X,A1,1X,F10.6)')'Error for eh channel = ',err_eig_eh,'/',err_eh
write(*,'(1X,A24,F10.6,1X,A1,1X,F10.6)')'Error for pp channel = ',err_eig_pp,'/',err_pp
write(*,*) '------------------------------------------------'
write(*,*)
! Convergence criteria
@ -459,8 +459,7 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
allocate(eQPlin(nOrb),Z(nOrb),SigC(nOrb))
write(*,*) 'Building self-energy'
write(*,*) 'Building self-energy...'
call wall_time(start_t)
call G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eOld,ERI, &
@ -471,8 +470,6 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
write(*,*)
eQPlin(:) = eHF(:) + Z(:)*SigC(:)
call print_RG0F2(nOrb,nO,eHF,SigC,eQPlin,Z,0d0,0d0,0d0)
! Solve the quasi-particle equation
@ -491,13 +488,17 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
end if
deallocate(eQPlin,Z,SigC)
! Check one-body converge
err_1b = maxval(abs(eOld - eQP))
eOld(:) = eQP(:)
write(*,'(A50,1X,F9.5,A8)') 'Error for one-body iteration =', err_1b
! Print for one-body part
call print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,0d0,0d0,0d0)
deallocate(eQPlin,Z,SigC)
call wall_time(end_1b)
t_1b = end_1b - start_1b
write(*,'(A50,1X,F9.3,A8)') 'Wall time for one-body iteration =',t_1b,' seconds'

58
src/Parquet/print_parquet_1b.f90 Normal file
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@ -0,0 +1,58 @@
subroutine print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,ERHF,Ec)
! Print one-electron energies and other stuff for G0F2
implicit none
include 'parameters.h'
integer,intent(in) :: nOrb
integer,intent(in) :: nO
double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: SigC(nOrb)
double precision,intent(in) :: eQP(nOrb)
double precision,intent(in) :: Z(nOrb)
integer,intent(in) :: n_it_1b
double precision,intent(in) :: err_1b
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: Ec
integer :: p
integer :: HOMO
integer :: LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eQP(LUMO) - eQP(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' Parquet self-energy '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nOrb
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eQP(p)*HaToeV,'|'
end do
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,I15)') 'One-body iteration # ',n_it_1b
write(*,'(2X,A60,F15.6)') 'One-body convergence ',err_1b
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO energy = ',eQP(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'Parquet LUMO energy = ',eQP(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'Parquet total energy = ',ENuc + ERHF + Ec,' au'
write(*,'(2X,A60,F15.6,A3)') 'Parquet correlation energy = ',Ec,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine